4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 552697
• 分子式: C15H23N5S2
• 平均质量: 337.50662
• 单一同位素质量: 337.13948776
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C15H23N5S2/c1-11-13-14(18(2)17-11)16-15(22-13)20-5-3-12(4-6-20)19-7-9-21-10-8-19/h12H,3-10H2,1-2H3
• InChIKey: XJUWBMJVCWENSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)thiomorpholine
• 别名: 1,3-dimethyl-5-(4-thiomorpholin-4-ylpiperidin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67832345
• LogD (pH = 7.4): 1.0926654
• Log P: 1.8639736
• 摩尔折射率: 105.5388 cm^3
• 极化性: 36.13356 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2